| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCC[C@H](C[NH+](CCC)Cc1c(nn(c1Oc2ccccc2OC)c3ccc(cc3)OC)CC)O |
| Molar mass | 496.31753 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.36365 |
| Number of basis functions | 624 |
| Zero Point Vibrational Energy | 0.730069 |
| InChI | InChI=1/C29H42N3O4/c1-6-9-12-23(33)20-31(19-7-2)21-25-26(8-3)30-32(22-15-17-24(34-4)18-16-22)29(25)36-28-14-11-10-13-27(28)35-5/h10-11,13-18,23,31,33H,6-9,12,19-21H2,1-5H3/t23-/m1/s1 |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1584.456176 |
| Input SMILES | CCCC[C@H](C[NH+](Cc1c(CC)nn(c1Oc1ccccc1OC)c1ccc(cc1)OC)CCC)O |
| Number of orbitals | 624 |
| Number of virtual orbitals | 490 |
| Standard InChI | InChI=1S/C29H42N3O4/c1-6-9-12-23(33)20-31(19-7-2)21-25-26(8-3)30-32(22-15-17-24(34-4)18-16-22)29(25)36-28-14-11-10-13-27(28)35-5/h10-11,13-18,23,31,33H,6-9,12,19-21H2,1-5H3/t23-/m1/s1 |
| Total Energy | -1584.419686 |
| Entropy | 3.791145D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1584.418742 |
| Standard InChI Key | InChIKey=WQCOVXOIZFXORN-HSZRJFAPSA-N |
| Final Isomeric SMILES | CCCC[C@@H](O)C[NH](CCC)C[C]1[C](CC)[N]N([C]2[CH][CH][C]([CH][CH]2)OC)[C]1O[C]3[CH][CH][CH][CH][C]3OC |
| SMILES | CCCC[C@H](C[NH](C[C]1[C]([N][N@@]([C]1O[C]1[CH][CH][CH][CH][C]1OC)[C]1[CH][CH][C]([CH][CH]1)OC)CC)CCC)O |
| Gibbs energy | -1584.531775 |
| Thermal correction to Energy | 0.766559 |
| Thermal correction to Enthalpy | 0.767503 |
| Thermal correction to Gibbs energy | 0.65447 |
